ChemSpider 2D Image | 3-{[Benzyl(ethyl)amino]methyl}-6-fluoro-2-methylquinolin-4-ol | C20H21FN2O

3-{[Benzyl(ethyl)amino]methyl}-6-fluoro-2-methylquinolin-4-ol

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID641760

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-{[Benzyl(ethyl)amino]methyl}-6-fluor-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[Benzyl(éthyl)amino]méthyl}-6-fluoro-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[Benzyl(ethyl)amino]methyl}-6-fluoro-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-{[Benzyl(ethyl)amino]methyl}-6-fluoro-2-methylquinolin-4-ol
4(1H)-Quinolinone, 3-[[ethyl(phenylmethyl)amino]methyl]-6-fluoro-2-methyl- [ACD/Index Name]
4-quinolinol, 3-[[ethyl(phenylmethyl)amino]methyl]-6-fluoro-2-methyl-
3-[[benzyl(ethyl)amino]methyl]-6-fluoro-2-methyl-1H-quinolin-4-one
3-{[ethylbenzylamino]methyl}-6-fluoro-2-methylquinolin-4-ol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 433.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.2±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 82.92
ACD/KOC (pH 5.5): 317.32
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1745.65
ACD/KOC (pH 7.4): 6680.35
Polar Surface Area: 32 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 280.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.47E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  407.8
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -10.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6766
   Biowin2 (Non-Linear Model)     :   0.2035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0474
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000113 Pa (8.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.8244 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.892750 E-17 cm3/molecule-sec
      Half-Life =     0.145 Days (at 7E11 mol/cm3)
      Half-Life =      3.485 Hrs
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.952E+004
      Log Koc:  4.695 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.413 (BCF = 25.86)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+009  hours   (4.882E+007 days)
    Half-Life from Model Lake : 1.278E+010  hours   (5.326E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64e-005       0.849        1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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